ChemSpider 2D Image | 5-Methylnicotinonitrile | C7H6N2

5-Methylnicotinonitrile

  • Molecular FormulaC7H6N2
  • Average mass118.136 Da
  • Monoisotopic mass118.053101 Da
  • ChemSpider ID553424

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

255-988-8 [EINECS]
3-Cyano-5-Methylpyridine
3-Pyridinecarbonitrile, 5-methyl- [ACD/Index Name]
42885-14-3 [RN]
5-Methylnicotinonitril [German] [ACD/IUPAC Name]
5-Methylnicotinonitrile [ACD/IUPAC Name]
5-Méthylnicotinonitrile [French] [ACD/IUPAC Name]
5-Methylpyridine-3-carbonitrile
MFCD00673151 [MDL number]
[42885-14-3]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15462UXN1X [DBID]
661929_ALDRICH [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 237.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 93.7±7.0 °C
Index of Refraction: 1.531
Molar Refractivity: 33.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.26
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 79.29
Polar Surface Area: 37 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 109.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Modified Grain method)
    Subcooled liquid VP: 0.12 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9457
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32577 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-008  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -5.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4650
   Biowin6 (MITI Non-Linear Model):   0.3910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 6.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  6.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  5.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2624 E-12 cm3/molecule-sec
      Half-Life =    40.756 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.19E+004  hours   (495.7 days)
    Half-Life from Model Lake : 1.299E+005  hours   (5411 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.656           978          1000       
   Water     42.6            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 959 hr




                    

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